GENERAL INFO

Title: 000125570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1058.18570954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6109 -2.6629 0.7523 2.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8868 -104.8746 -104.9351 -4.3070 -0.0719 -0.2998

JOB |

Energies

Energy Value Units
SCF Done: -1058.18568688 Eh
Zero-point correction 0.288320 Eh
Thermal correction to Energy 0.302479 Eh
Thermal correction to Enthalpy 0.303423 Eh
Thermal correction to Gibbs Free Energy 0.247903 Eh
Sum of electronic and zero-point Energies -1057.897366 Eh
Sum of electronic and thermal Energies -1057.883208 Eh
Sum of electronic and thermal Enthalpies -1057.882264 Eh
Sum of electronic and thermal Free Energies -1057.937784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5184 1.0913 -0.7029 2.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9022 -94.6275 -104.9490 2.4733 0.4081 -0.3375

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